17hon MSN
Simplifying quantum simulations—symmetry can cut computational effort by several orders of magnitude
Quantum computer research is advancing at a rapid pace. Today's devices, however, still have significant limitations: For example, the length of a quantum computation is severely limited—that is, the ...
Electron density prediction for a four-million-atom aluminum system using machine learning, deemed to be infeasible using traditional DFT method. × Researchers from Michigan Tech and the University of ...
Orbital-free approach enables precise, stable, and physically meaningful calculation of molecular energies and electron densities By applying new methods of machine learning in quantum chemistry ...
Computational chemistry has its roots in the early attempts by theoretical physicists, beginning in 1928, to solve the Schrödinger equation (see Box 2.1) using hand-cranked calculating machines. These ...
A new topology-based method predicts atomic charges in metal-organic frameworks from bond connectivity alone, making large-scale computational screening practical.
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